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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4 (BRD4)' and Ligand = 'BDBM205454'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM205454
PNG
(2S+IBET-PEG2 (25))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:56.62,c:6,(-5.7,4.34,;-4.06,4.67,;-3.14,3.26,;-3.7,1.8,;-1.9,3.7,;-.81,2.61,;-.58,1.09,;.75,.32,;2.18,.88,;3.52,.11,;3.92,-1.37,;4.66,1.15,;4.04,2.55,;2.64,2.36,;1.77,3.63,;2.33,5.1,;3.81,5.5,;1.13,6.07,;-.16,5.23,;.24,3.74,;5.75,.22,;5.75,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.93,.06,;17.27,.83,;19.03,-.17,;21.02,.8,;21.32,2.14,;22.03,.07,;23.61,.29,;24.77,1.06,;24.77,2.6,;26.1,3.37,;27.44,2.6,;28.77,3.37,;30.1,2.6,;31.44,3.37,;32.77,2.6,;32.77,1.06,;33.86,3.69,;33.16,5.06,;31.64,4.82,;30.55,5.91,;30.1,1.06,;31.44,.29,;32.77,-.48,;28.77,.29,;27.44,1.06,;26.1,.29,;25.63,-1.18,;26.63,-2.11,;28.17,-1.73,;26.19,-3.28,;24.65,-3.28,;23.88,-4.61,;24.65,-5.95,;26.19,-5.95,;26.96,-4.61,;24.09,-1.18,;23.32,-2.51,;.75,-1.22,;2.08,-1.99,;2.08,-3.53,;.75,-4.3,;.75,-5.84,;-.58,-3.53,;-.58,-1.99,)|
Show InChI InChI=1/C51H52ClN11O9S/c1-27-43-45(32-11-13-33(52)14-12-32)57-38(24-42(65)69-7)48-59-58-31(5)63(48)50(43)73-47(27)49(66)55-17-19-71-21-20-70-18-16-54-41(64)26-61-39-25-56-37-22-35(44-28(2)60-72-30(44)4)40(68-6)23-34(37)46(39)62(51(61)67)29(3)36-10-8-9-15-53-36/h8-15,22-23,25,29,38H,16-21,24,26H2,1-7H3,(H,54,64)(H,55,66)/t29-,38?/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80n/an/an/an/a7.525



Dana-Farber Cancer Institute



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair